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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 71 A1 2998  
2 A1 2970 40 A1 2930  
3 A1 1511 67 A1 1444  
4 A1 1377 46 A1 1331  
5 A1 1033 60 A1 973  
6 A1 601 -94 A1 695  
7 A1 234 -48 A1 282  
8 A2 3064 112 A2 2952  
9 A2 1493 73 A2 1420  
10 A2 943 24 A2 919  
11 A2 162        
12 B1 3060 90 B1 2970  
13 B1 1502 63 B1 1439  
14 B1 972 -1 B1 973  
15 B1 158 -24 B1 182  
16 B2 3069 71 B2 2998  
17 B2 2973 43 B2 2930  
18 B2 1503 59 B2 1444  
19 B2 1353 38 B2 1315  
20 B2 918 15 B2 903  
21 B2 646 -97 B2 743  
The calculated vibrational frequencies were scaled by 0.9545

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.